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All results from a given calculation for HSSSH (trisulfane)

using model chemistry: MP4=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 2 yes CS cis 1A'

Conformer 1 (C2 trans)

Jump to S1C2
Vibrational Frequencies calculated at MP4=FULL/6-31G*
Rotational Constants (cm-1) from geometry optimized at MP4=FULL/6-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS cis)

Jump to S1C1
Energy calculated at MP4=FULL/6-31G*
 hartrees
Energy at 0K-1194.128761
Energy at 298.15K-1194.131141
HF Energy-1193.683189
Nuclear repulsion energy194.175177
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP4=FULL/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 2674 2571        
2 A' 917 882        
3 A' 489 471        
4 A' 347 333        
5 A' 209 201        
6 A" 2676 2573        
7 A" 908 873        
8 A" 492 474        
9 A" 321 309        

Unscaled Zero Point Vibrational Energy (zpe) 4516.9 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 4343.4 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP4=FULL/6-31G*
ABC
0.46249 0.08870 0.07677

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.053 0.843 0.000
S2 -0.053 -0.388 1.677
S3 -0.053 -0.388 -1.677
H4 1.282 -0.529 1.832
H5 1.282 -0.529 -1.832

Atom - Atom Distances (Å)
  S1 S2 S3 H4 H5
S12.08072.08072.64952.6495
S22.08073.35411.35203.7569
S32.08073.35413.75691.3520
H42.64951.35203.75693.6631
H52.64953.75691.35203.6631

picture of trisulfane state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 98.824 S1 S3 H5 98.824
S2 S1 S3 107.415
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability